AG000QR8

1260141-27-2 | 1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-, 2-butenedioate (1:1)

AG000QR8

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CAS Number	1260141-27-2
Catalog Number	AG000QR8(AGN-PC-0WAF2S)
Chemical Name	1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-, 2-butenedioate (1:1)
IUPAC Name	(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
InChI	InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key	ROGSHYHKHPCCJW-WLHGVMLRSA-N
MDL Number	MFCD18633280
Molecular Formula	C21H20FN3O6S
Molecular Weight	461.4634
SMILES	O=S(N1C=C(CNC)C=C1C2=CC=CC=C2F)(C3=CC=CN=C3)=O.O=C(O)/C=C/C(O)=O
UNII	4QW3X4AMLB
Synonyms	1-(5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine, TAK 438, TAK-438, TAK438, Vonoprazan, TAK-438, Vonoprazan Fumarate, 1260141-27-2, 881681-01-2, TAK438, Vonoprazan fumurate, TAK 438, UNII-4QW3X4AMLB, 1-(5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine fumarate, Vonoprazan Fumarate (TAK-438), 4QW3X4AMLB, 5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (2E)-2-butenedioate, 1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-, 2-butenedioate (1:1), Vonoprazan monofumurate, 1-[5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine fumarate, Takecab (TN), Tube601, (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine, Vonoprazan fumarate (JAN), SCHEMBL194394, SCHEMBL194396, CHEMBL2064032, EX-A097, ROGSHYHKHPCCJW-WLHGVMLRSA-N, BCP05635, MFCD18633280, s8016, AKOS027251052, ACN-031560, CS-0746, SB16720, 1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine monofumarate, 1H-pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-, (2E)-2-butenedioate (1:1), AC-29287, AC-29309, BC600509, DS-12234, HY-15295, SW220126-1, D10466, W-5774, J-524312, Vonoprazan, D02CPP, 1260141-27-2 (fumarate), A2308, A11239, 1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine, 881681-00-1,

Complexity	629
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	461.106g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	461.464g/mol
Monoisotopic Mass	461.106g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	147A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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